1-(4-Fluorophenyl)-4-{[4-methoxy-4-(3-methylphenyl)cyclohexyl]amino}butan-1-one--hydrogen chloride--water (2/2/1)

CAS Number: 63867-28-7

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.O.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C24H30NO2F.C24H30NO2F.H2O

Molecular Weight

383.505

Drug-likeness

-0.6876

CAS

63867-28-7

InChI key

ZJZUVNPYNFGXSG-UHFFFAOYSA-N

SMILES

Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.O.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	63867-28-7
Molecule Name	1-(4-Fluorophenyl)-4-{[4-methoxy-4-(3-methylphenyl)cyclohexyl]amino}butan-1-one--hydrogen chloride--water (2/2/1)
Molecular Formula	HCl.HCl.C24H30NO2F.C24H30NO2F.H2O
SMILES	Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.O.Cl.Cl
InChI	InChI=1S/2C24H30FNO2.2ClH.H2O/c21-18-5-3-6-20(17-18)24(28-2)14-12-22(13-15-24)26-16-4-7-23(27)19-8-10-21(25)11-9-19;;;/h23,5-6,8-11,17,22,26H,4,7,12-16H2,1-2H3;2*1H;1H2
InChI Key	ZJZUVNPYNFGXSG-UHFFFAOYSA-N
CanonicalSyTyLFy	f607291574fa341b
TotalMolweight	857.947
Molecular Weight	383.505
MonoisotopicMass	383.226057
CLogP	4.6269
CLogS	-5.416
H Acceptors	3
H Donors	1
TotalSurfaceArea	308.83
Relative PSA	0.11171
PolarSurfaceArea	38.33
Drug-likeness	-0.6876
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64286
Molecula Flexibility	0.49587
Molecular Complexity	0.76523
Fragments	5
Non HAtoms	28
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	13
Symmetricatoms	4
Amines	1
AlkylAmines	1
BasicNitrogens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
1000068-65-4	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
100005-12-7	none	none	low	C11H10NCl	191.66	2.2675	ChemrytIQ
10003-73-3	none	none	none	HCl.C7H10N2	122.17	-2.0712	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
1000198-80-0	none	none	none	C11H14NF	179.237	-0.04876	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100031-88-7	none	none	high	C10H30O3Si4	310.689	-53.619	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
1000-30-2	none	none	high	C9H16O	140.225	-7.4662	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
1000296-70-7	none	none	none	C19H27NO7S3	477.621	3.1322	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
10001-30-6	none	none	none	C17H14O4	282.294	-0.8408	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ